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Fe single atom trigger asymmetric In-In polarized site pairs boosting near-infrared N2 photoreduction

materials Today 2025年 86卷 96-103页

作者： Liang, Huimin Ye, Caichao Wu, Yao Li, Yezi Long, Ran Xiong, Jun Jiang, Wei Di, Jun School of Chemistry and Chemical Engineering National Special Superfine Powder Engineering Research Center Nanjing University of Science and Technology Nanjing210094 China Academy for Advanced Interdisciplinary Studies & Department of Materials Science and Engineering Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen518055 China School of Materials Science & Engineering Nanyang Technological University Singapore639798 Singapore National Synchrotron Radiation Laboratory CAS Center for Excellence in Nanoscience School of Chemistry and Materials Science University of Science and Technology of China Hefei230026 China Institute for Energy Research Jiangsu University Zhenjiang212013 China

Building differentiated charge distributed polarized atomic pairs may be an alternative for N2 activation. In this work, CuInS2 atomic layers with asymmetric In-In polarized site pairs are prepared by doping Fe single atoms, as proved by X-ray absorption fine structure spectroscopy, quasi in situ X-ray photoelectron spectra and calculated atomic charge distribution. The engineered Fe single atoms tuned the surface atomic charge distribution, building local polarization center to boost directional surface charge separation. The formed In-In polarized site pairs with asymmetric charge distribution creates distinct interaction with two N atoms in N2 molecule, contributing to the enhanced activation of N2. The alternating pathway is regarded as hydrogenation pathway over Fe-CuInS2 with *NNH formation as rate-determining step. The charge-redistributed surface atomic structure after engineered Fe single atoms strengthens intermediate interaction and lower the rate-determining step energy barrier. Benefiting from these features, Fe-CuInS2 exhibits excellent photocatalytic activity under near-infrared (NIR) irradiation with an ammonia synthesis rate of 94.1 μmol g−1 h−1. In comparison, the N2-NH3 conversion rate of Fe-CuInS2 under ultraviolet–visible (UV–Vis) irradiation could reach 137.4 μmol g−1 h−1, which is about 6.8 times higher than that of CuInS2. The apparent quantum efficiencies of Fe-CuInS2-2 at 380, 400, 450, 500, 550, 650, 700, 800, 850 and 1064 nm were 3.0 %, 3.3 %, 2.7 %, 2.1 %, 2.0 %, 1.5 %, 1.3 %, 0.4 %, 0.7 % and 0.6 %, respectively. © 2025 Elsevier Ltd

关键词： X ray absorption fine structure spectroscopy

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Spline-Based Stochastic Collocation Methods for Uncertainty Quantification in Nonlinear Hyperbolic PDEs

Spline-Based Stochastic Collocation Methods for Uncertainty...

引用

European Conference on Numerical Mathematics and Advanced Applications, ENUMATH 2023

作者： Chertock, Alina Iskhakov, Arsen S. Janajra, Safa Kurganov, Alexander Department of Mathematics North Carolina State University RaleighNC United States Department of Mechanical and Nuclear Engineering Kansas State University ManhattanKS United States Department of Mathematics Shenzhen International Center for Mathematics and Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen China

ISBN: (纸本)9783031861727

In this paper, we study the stochastic collocation (SC) methods for uncertainty quantification (UQ) in hyperbolic systems of nonlinear partial differential equations (PDEs). In these methods, the underlying PDEs are numerically solved at a set of collocation points in random space. A standard SC approach is based on a generalized polynomial chaos (gPC) expansion, which relies on choosing the collocation points based on the prescribed probability distribution and approximating the computed solution by a linear combination of orthogonal polynomials in the random variable. We demonstrate that this approach struggles to accurately capture discontinuous solutions, often leading to oscillations (Gibbs phenomenon) that deviate significantly from the physical solutions. We explore alternative SC methods, in which one can choose an arbitrary set of collocation points and employ shape-preserving splines to interpolate the solution in a random space. Our study demonstrates the effectiveness of spline-based collocation in accurately capturing and assessing uncertainties while suppressing oscillations. We illustrate the superiority of the spline-based collocation on two numerical examples, including the inviscid Burgers and shallow water equations. © The Author(s), under exclusive license to Springer Nature Switzerland AG 2025.

关键词： Normal distribution

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designing Bimetallic Nanoparticle Catalysts via Tailored Surface Segregation

arXiv

引用

arXiv 2025年

作者： Tang, Yaxin Hou, Mingao He, Qian Luo, Guangfu Department of Materials Science and Engineering Southern University of Science and Technology Shenzhen518055 China Department of Material Science and Engineering College of Design and Engineering National University of Singapore 9 Engineering Drive 1 EA #03-09 Singapore117575 Singapore Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen518055 China Institute of Innovative Materials Southern University of Science and Technology Shenzhen518055 China

Bimetallic nanoparticles serve as a vital class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their structural evolution under operational conditions as well as their optimal design principles remains elusive. In this study, we unveil a prevalent surface segregation phenomenon in approximately 100 platinum-group-element-based bimetallic nanoparticles through molecular dynamics simulations and derive a thermodynamic descriptor to predict this behavior. Building on the generality and predictability of surface segregation, we propose leveraging this phenomenon to intentionally enrich the nanoparticle surface with noble-metal atoms, thereby significantly reducing their usage while maintaining high catalytic activity and stability. To validate this strategy, we investigate dozens of platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis using first-principles calculations. Through a systematic examination of the catalytic sites on nanoparticle surfaces, we eventually identify several candidates featuring with stable Pt-enriched surface and superior catalytic activity, confirming the feasibility of this approach. © 2025, CC BY.

关键词： Platinum

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Functional Unit: A New Perspective on materials Science Research Paradigms

arXiv

引用

arXiv 2025年

作者： Ye, Caichao Feng, Tao Liu, Weishu Zhang, Wenqing Department of Materials Science and Engineering Institute of Innovative Materials Southern University of Science and Technology Shenzhen518055 China Academy for Advanced Interdisciplinary Studies Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen518055 China

New materials have long marked the civilization level, serving as an impetus for technological progress and societal transformation. The classic structure-property correlations were key of materials science and engineering. However, the knowledge of materials faces significant challenges in adapting to exclusively data-driven approaches for new material discovery. This perspective introduces the concepts of functional units (FUs) to fill the gap in understanding of material structure-property correlations and knowledge inheritance as the "composition-microstructure" paradigm transitions to a data-driven AI paradigm transitions. Firstly, we provide a bird’s-eye view of the research paradigm evolution from early "process-structure-properties-performance" to contemporary data-driven AI new trend. Next, we highlight recent advancements in the characterization of functional units across diverse material systems, emphasizing their critical role in multiscale material design. Finally, we discuss the integration of functional units into the new AI-driven paradigm of materials science, addressing both opportunities and challenges in computational materials innovation. Copyright © 2025, The Authors. All rights reserved.

关键词： materials properties

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Unique Temperature-Dependence of Polarization Switching Paths in Ferroelectric BaTiO3: A Molecular Dynamics Simulation Study

SSRN

引用

SSRN 2025年

作者： Azuma, Hikaru Ogawa, Tomohiro Ogata, Shuji Kobayashi, Ryo Uranagase, Masayuki Tsuzuki, Takahiro Wendler, Frank WW-8 Materials Simulation Germany Graduate School of Engineering Nagoya Institute of Technology Nagoya466-8555 Japan Laboratory for Computational Molecular Design RIKEN Center for Biosystems Dynamics Research Kobe650-0047 Japan Department of Material Science Friedrich-Alexander University of Erlangen-Nürnberg Fürth90762 Germany

Polarization switching in ferroelectrics under an external electric field is crucial for their application in memory devices and actuators. Experimental research has identified two distinct polarization switching processes in tetragonal BaTiO3 (BT) when applying an external electric field in the direction opposite to the polarization: (i) direct inversion of polarization and (ii) two-step inversion composed of two-times 90° rotation of polarization. In this study, we performed molecular dynamics simulations using accurate shell-model interatomic potential to unravel the mechanisms distinguishing these two processes. We established updated shell-model parameters by fitting them to various physical properties, including phonon dispersions obtained from density-functional theory utilizing an appropriate combination of meta-generalized gradient approximation exchange-correlation functional and dispersion force correction. When applying an external electric field in the –c -direction to a tetragonal BT crystal polarized along c-direction, the polarization switches through two-times 90° rotation at low temperatures and through formation of a polarization-inverted nucleus at high temperatures. The coercive field Ec|| along –c-direction increases with temperature at low temperatures, while decreases at high temperatures. In contrast, when the external electric field is applied along b-direction, the coercive field Ec⊥ is smaller than Ec|| and increases monotonically with temperature. The polarization rotated in b-direction without nucleation along with deformation through orthorhombic structure. Unique temperature dependencies of Ec|| and Ec⊥ are attributed to the pronounced fluctuations in local polarizations perpendicular to the system polarization and the proximity of temperature to the orthorhombic-tetragonal transition point. Present findings offer essential information in designing BT-based ferroelectrics with doping. © 2025, The Authors. All rights reserved.

关键词： Perovskite

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Ferroelectric Switchable Altermagnetism

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Physical Review Letters 2025年第10期134卷 106802-106802页

作者： Mingqiang Gu Yuntian Liu Haiyuan Zhu Kunihiro Yananose Xiaobing Chen Yongkang Hu Alessandro Stroppa Qihang Liu Department of Physics and Guangdong Basic Research Center of Excellence for Quantum Science Southern University of Science and Technology Shenzhen 518055 China Present address: State University of New York at Buffalo Buffalo NY USA. Korea Institute for Advanced Study Seoul 02455 Republic of Korea Quantum Science Center of Guangdong–Hong Kong–Macao Greater Bay Area (Guangdong) Shenzhen 518045 China CNR-SPIN Department of Physical and Chemical Sciences University of L’Aquila Via Vetoio 67100 L’Aquila Italy Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen 518055 China

We propose a novel ferroelectric switchable altermagnetism effect: the reversal of ferroelectric polarization is coupled to the switching of altermagnetic spin splitting. We demonstrate the design principles for the ferroelectric altermagnets and the additional symmetry constraints necessary for switching the spin splitting through flipping the electric polarization based on the state-of-the-art spin-group symmetry techniques. We find 22 ferroelectric altermagnets by screening through the 2001 experimental reported magnetic structures in the MAGNDATA database and identify two of them as ferroelectric switchable altermagnets. Using the hybrid improper ferroelectric material [C(NH2)3] Cr(HCOO)3 as an example, we show how the altermagnetic spin splitting is tightly coupled to the ferroelectric polarization, providing an ideal platform for designing electric-field-controllable multiferroic devices. Finally, we find that such manipulation of altermagnetism can be detected by monitoring the physical quantities that are related to the nonvanishing Berry curvature dipole, such as the linearly polarized photogalvanic spin current.

关键词： Ferroelectric materials

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Hybrid classical-quantum communication networks

arXiv

引用

arXiv 2025年

作者： Lukens, Joseph M. Peters, Nicholas A. Qi, Bing Elmore Family School of Electrical and Computer Engineering Purdue Quantum Science and Engineering Institute West LafayetteIN47907 United States Quantum Information Science Section Computational Sciences and Engineering Division Oak Ridge National Laboratory Oak RidgeTN37831 United States Research Technology Office and Quantum Collaborative Arizona State University TempeAZ85287 United States New York University Shanghai NYU-ECNU Institute of Physics NYU Shanghai 567 West Yangsi Road Shanghai200126 China State Key Laboratory of Precision Spectroscopy School of Physical and Material Sciences East China Normal University Shanghai200062 China

Over the past several decades, the proliferation of global classical communication networks has transformed various facets of human society. Concurrently, quantum networking has emerged as a dynamic field of research, driven by its potential applications in distributed quantum computing, quantum sensor networks, and secure communications. This prompts a fundamental question: rather than constructing quantum networks from scratch, can we harness the widely available classical fiber-optic infrastructure to establish hybrid quantum-classical networks? This paper aims to provide a comprehensive review of ongoing research endeavors aimed at integrating quantum communication protocols, such as quantum key distribution, into existing lightwave networks. This approach offers the substantial advantage of reducing implementation costs by allowing classical and quantum communication protocols to share optical fibers, communication hardware, and other network control resources—arguably the most pragmatic solution in the near term. In the long run, classical communication will also reap the rewards of innovative quantum communication technologies, such as quantum memories and repeaters. Accordingly, our vision for the future of the Internet is that of heterogeneous communication networks thoughtfully designed for the seamless support of both classical and quantum communications. © 2025, CC BY.

关键词： quantum communication

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Spontaneous Donor Defects and Voltage-Assisted Hole Doping in Beta-Gallium Oxides under Multiple Epitaxy Conditions

arXiv

引用

arXiv 2025年

作者： Nie, Chenxi Liu, Kai Ke, Chengxuan Jiang, Xisong He, Yifeng Deng, Yonghong Yan, Yanhua Luo, Guangfu Department of Materials Science and Engineering Southern University of Science and Technology Shenzhen518055 China Shenzhen CAPCHEM Technology Co. Ltd. Shabo Tongfuyu Industry Zone Pingshan District Shenzhen518118 China Guangdong Provincial Key Laboratory of Computational Science and Material Design Southern University of Science and Technology Shenzhen518055 China

Beta-phase gallium oxide (β-Ga2O3) is prone to the spontaneous formation of donor defects but poses a formidable challenge in achieving high-quality p-type doping, mainly due to its exceptionally low valence band maximum (VBM). In this study, we utilize first-principles computations to investigate the origin of spontaneous donor defects in β-Ga2O3 grown by three typical techniques: molecular beam epitaxy (MBE), metal organic chemical vapor deposition (MOCVD), and halide vapor phase epitaxy (HVPE). Our findings elucidate that the primary donor defects vary with the growth techniques, specifically Gai3+ for MBE, Hi+ and CGa+ for MOCVD, and (2VGa+Gai+2VO)+ and ClO+ for HVPE under unintentionally doped conditions. Employing a theoretically proposed voltage-assisted doping method, we computationally demonstrate that the dominant spontaneous donors can be significantly reduced accompanied by a noticeable increase in acceptors, leading to a stepwise reduction of Fermi level to 0.52, 0.88, and 2.10 eV above VBM for the MOCVD, HVPE, and MBE methods, and a hole concentration of 8.5 × 1017, 8.7 × 1011, and 2.7 × 10-9 cm-3, respectively, at room temperature without the use of external dopants. By introducing Mg doping, we further reduce the Fermi level for both the MBE and HVPE experiments. © 2025, CC BY.

关键词： Fermi level

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Tunable second harmonic in altermagnetic Josephson junctions

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Physical Review B 2025年第16期111卷 165406-165406页

作者： Hai-Peng Sun Song-Bo Zhang Chang-An Li Björn Trauzettel Shenzhen Key Laboratory of Ultraintense Laser and Advanced Material Technology Center for Intense Laser Application Technology and College of Engineering Physics Shenzhen Technology University Shenzhen 518118 China Institute for Theoretical Physics and Astrophysics University of Würzburg 97074 Würzburg Germany Würzburg-Dresden Cluster of Excellence ct.qmat 97074 Würzburg Germany Hefei National Laboratory Hefei Anhui 230088 China International Center for Quantum Design of Functional Materials (ICQD) University of Science and Technology of China Hefei Anhui 230026 China

We study the influence of external electric and Zeeman fields on the Josephson effect in a planar superconductor/altermagnet/superconductor junction. Remarkably, we find that the current-phase relation (CPR) can be forward or backward skewed due to a pronounced second harmonic term. It decisively depends on the altermagnetic field strength. This second harmonic can be measured directly using double SQUID devices. The CPR skewness can be effectively manipulated by electric gating. Moreover, we identify two additional impacts of external electric and magnetic fields on the Josephson current: (i) Fields can induce 0-π transitions. (ii) Fields can substantially enhance the critical current. This enhancement is surprising since supercurrents are typically suppressed by magnetic fields.

关键词： SQUIDs

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design of optimal dual-atom catalysts for electrocatalytic urea production: A combination of first-principles calculations and machine learning

引用

Nano Energy 2025年 141卷

作者： Zhu, Zhouhao Jing, Shaojie Wang, Zidong Wei, Haoran Wu, Feifeng Fan, Jing Zhou, Yingtang Yin, Hui Gan, Li-Yong Zhou, Xiaoyuan College of Physics and Center of Quantum Materials and Devices Chongqing University Chongqing401331 China National Engineering Research Center for Marine Aquaculture Marine Science and Technology College Zhejiang Ocean University Zhoushan316004 China Yunnan Precious Metal Laboratory Co. Ltd Kunming650100 China Center for Computational Science and Engineering Southern University of Science and Technology Shenzhen518055 China Chongqing Institute of New Energy Storage Material and Equipment Chongqing401120 China

Electrocatalytic urea production offers a sustainable alternative to the Haber-Bosch process, but its large-scale implementation is hindered by the lack of suitable catalysts with both high activity and selectivity. Recently, dual-atom catalysts (DACs) emerge as the cutting edge in catalysis, showcasing unique catalytic properties due to the synergy between neighboring metal sites. Herein, 155 DACs including 45 homonuclear and 110 heteronuclear metallic centers anchored on phthalocyanine (Pc) were systematically studied using high-throughput first-principles calculations and machine learning. Their potential for urea production was evaluated based on the stability, N2 activation ability, activity and the selectivity against competing reactions. It is found that heteronuclear DACs consistently outperform the homonuclear counterparts in both activity and selectivity. Specifically, TaRu anchored Pc (TaRu-Pc) stands out, exhibiting an exceptional electrocatalytic performance with a low onset potential of −0.14 V using constant potential methods. Moreover, TaRu-Pc is found to be able to effectively suppress competing reactions, i.e., nitrogen reduction, hydrogen evolution and CO reduction reactions. Meanwhile, the energy difference between intermediates *NH2CONH2 and *NHCONHH is identified as the activity descriptor, which exhibits a clear volcano-type correlation with the overpotential. Machine learning techniques uncover that the descriptor is closely related to N2 bond length upon adsorption and ultimately the d-electron counts of the metal center in DACs. © 2025 Elsevier Ltd

关键词： Metal cutting

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